LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified)
  using 1 OpenMP thread(s) per MPI task
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

comm_modify vel yes
read_data data.ethanol
Reading data file ...
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.01693 14.01773 14.08573)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.01693 14.01773 14.08573)
  1 by 1 by 1 MPI processor grid
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0.5     
  special bond factors coul:  0        0        0.5     
     5 = max # of 1-2 neighbors
     6 = max # of 1-3 neighbors
    10 = max # of 1-4 neighbors
    11 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.022 seconds

pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES

neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
Finding SHAKE clusters ...
     250 = # of size 2 clusters
     250 = # of size 3 clusters
     250 = # of size 4 clusters
       0 = # of frozen angles
  find clusters CPU = 0.001 seconds

fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
fix fLANG all langevin/drude 300 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
fix fLANG all langevin/drude 300 100.0 200611 1 20.0 260514 zero yes
fix fNPH all nph iso ${vPRESS} ${vPRESS} 500.0
fix fNPH all nph iso 1 ${vPRESS} 500.0
fix fNPH all nph iso 1 1 500.0

compute cTEMP all temp/drude

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  using 12-bit tables for long-range coulomb
  G vector (1/distance) = 0.37973843
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.028997858
  estimated relative force accuracy = 8.7326188e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 50653 27000
Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair thole, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 22.99 | 22.99 | 22.99 Mbytes
   Step          CPU           TotEng         KinEng          Temp          PotEng         E_bond        E_angle        E_dihed        E_impro         E_vdwl         E_coul         E_long         Press          Volume       c_cTEMP[1]     c_cTEMP[2]  
         0   0              13868.827      2013.3852      270.28772      11855.442      3145.896       51.880809      0.00019113234  0              8481.5109      514734.14     -514557.98      170210.19      22094.109      381.62759      10.134301    
        20   0.26371039     10970.165      5646.6691      758.03941      5323.4954      2059.6188      2216.9998      125.92591      0              1728.6917      514096.92     -514904.66      75439.067      22442.337      899.52394      426.89811    
        40   0.56333419     8946.5352      5328.0938      715.27212      3618.4414      1462.1521      1696.3104      256.70372      0              1227.2824      513938.24     -514962.25      46643.067      23047.92       913.16545      252.56733    
        60   0.83853914     7511.1684      4723.2136      634.06975      2787.9548      1200.8254      1745.4431      301.30871      0              558.05649      513950.15     -514967.82      37801.015      23516.759      840.7166       151.04834    
        80   1.1083817      6349.2959      4602.2298      617.82822      1747.0661      881.79873      1380.8659      300.54213      0              204.26424      513929.5      -514949.9       33857.156      23923.802      841.22631      95.742237    
       100   1.3928111      5485.5663      4144.8656      556.42917      1340.7007      784.86451      1301.9029      289.61842      0             -76.957681      514016.23     -514974.96      23860.992      24318.104      768.9413       59.825628    
       120   1.6592735      4862.2306      3777.4666      507.10754      1084.764       621.89072      1297.2547      283.16465      0             -164.91263      514030.21     -514982.84      17470.132      24660.506      708.93371      35.503683    
       140   1.9199897      4341.162       3447.7211      462.84073      893.44085      643.16073      1248.6498      275.36941      0             -264.43983      513962.83     -514972.13      14984.364      24941.102      650.9519       23.297544    
       160   2.1831968      3927.1084      3280.9246      440.44907      646.18378      590.79357      1125.739       275.32933      0             -402.20881      514039.96     -514983.43      17558.117      25181.537      623.06092      13.767474    
       180   2.4415015      3510.4888      3034.6188      407.38364      475.86998      580.90194      1065.7275      271.63203      0             -478.1283       514008.03     -514972.3       9904.0032      25408.088      577.9744       8.7953573    
       200   2.6826489      3233.3243      2804.9824      376.55601      428.34189      560.58556      1096.7853      268.57388      0             -524.75206      514009.69     -514982.54      8545.1197      25601.409      535.33387      5.5722709    
       220   2.9403429      3020.1582      2679.4761      359.70736      340.68211      534.39292      1086.1248      252.72593      0             -554.4174       514000.82     -514978.96      7631.9573      25763.058      511.89172      4.1309082    
       240   3.1924419      2817.7109      2557.9805      343.39714      259.73043      533.54809      1096.7587      235.23894      0             -594.75711      513968.08     -514979.14      6069.2247      25910.392      489.09206      2.984464     
       260   3.4441099      2631.2059      2460.5475      330.3172       170.65844      520.25787      1043.8657      228.56176      0             -637.13543      514003.99     -514988.88      5636.6997      26046.67       470.68234      2.3581208    
       280   3.6871373      2462.7834      2379.4627      319.43195      83.320693      525.3795       972.02881      226.27626      0             -624.34417      513966.71     -514982.73      4764.4812      26167.006      455.34085      1.8852844    
       300   3.9357555      2314.0476      2233.4513      299.83059      80.596255      521.09247      985.58349      216.66195      0             -622.91485      513969.47     -514989.29      3502.724       26271.052      427.42476      1.7110762    
       320   4.1934501      2171.6254      2216.08        297.49857     -44.454616      513.13725      926.87787      206.39538      0             -647.38454      513946.42     -514989.9       3557.0443      26367.694      424.16789      1.540155     
       340   4.432779       2048.7896      2103.0724      282.32782     -54.282853      517.24602      972.1836       198.87333      0             -648.48813      513890.59     -514984.69      3724.6495      26460.948      402.56697      1.3933617    
       360   4.6850818      1940.2496      2045.2572      274.56639     -105.00758      499.19353      932.3279       187.56441      0             -652.16552      513915.32     -514987.25      2301.9262      26550.477      391.51607      1.3177146    
       380   4.9191942      1826.4253      1933.9597      259.6252      -107.53432      518.58784      919.37073      182.10861      0             -651.73319      513909.29     -514985.15      2619.2309      26631.133      370.17638      1.3263019    
       400   5.1739926      1759.9967      1974.388       265.05253     -214.39138      494.91042      905.28614      184.96922      0             -673.17669      513861.1      -514987.48      2096.6991      26706.841      377.94692      1.2788838    
       420   5.4440828      1674.2495      1875.124       251.72679     -200.87452      494.32195      919.10867      191.38628      0             -660.114        513843.81     -514989.39      358.94218      26778.012      358.89869      1.3233814    
       440   5.6979653      1636.3673      1887.0018      253.32132     -250.6345       501.35717      885.9671       179.81224      0             -646.56382      513813.47     -514984.68      466.00731      26841.278      361.18785      1.295001     
       460   5.9545541      1593.0461      1860.8248      249.80719     -267.7787       491.38909      906.94176      174.15742      0             -666.3659       513814.95     -514988.85      128.14196      26893.819      356.17779      1.2760343    
       480   6.2271098      1505.0103      1837.2696      246.64501     -332.25926      509.86952      860.06534      173.36558      0             -651.19496      513765.86     -514990.23      1648.3455      26938.595      351.6673       1.2641426    
       500   6.4751838      1442.1931      1798.2895      241.4121      -356.09639      522.58958      861.73889      168.5287       0             -654.98862      513738.4      -514992.36      1528.333       26983.791      344.20064      1.2503139    
       520   6.7261858      1429.203       1796.881       241.22303     -367.67802      524.58869      871.63796      162.75648      0             -664.7915       513731.91     -514993.78     -679.40765      27026.614      343.92518      1.2630616    
       540   6.9668471      1386.5018      1788.9036      240.1521      -402.40181      549.3989       874.92236      154.32664      0             -656.82002      513667.68     -514991.91     -113.71374      27062.696      342.37918      1.3020564    
       560   7.1938509      1344.4525      1829.4663      245.59745     -485.01382      543.90673      827.38123      144.92934      0             -643.54002      513638.83     -514996.52      702.01811      27093.606      350.15425      1.3041069    
       580   7.4385071      1286.8016      1718.4732      230.69714     -431.67158      561.05932      874.07074      152.45131      0             -615.4403       513590.83     -514994.64      826.07709      27124.944      328.90148      1.2460793    
       600   7.6655791      1275.4467      1701.955       228.47965     -426.50836      558.11334      895.20582      163.3352       0             -608.81763      513561.41     -514995.75      284.49576      27151.57       325.69615      1.3365008    
       620   7.905022       1273.8387      1712.1876      229.85332     -438.34889      558.58283      859.0122       175.51816      0             -603.77785      513568.25     -514995.93     -799.5451       27170.226      327.70706      1.2214492    
       640   8.157521       1217.0797      1736.0791      233.06064     -518.99932      572.51838      823.12963      163.5733       0             -606.8498       513521.08     -514992.46     -528.4964       27186.651      332.27632      1.2466388    
       660   8.3982048      1139.9105      1675.7178      224.95742     -535.80735      572.57122      830.05232      152.60225      0             -620.78862      513527.21     -514997.45      127.87329      27202.856      320.69459      1.2707453    
       680   8.6572729      1132.8315      1684.6937      226.16239     -551.86213      579.2538       824.96258      153.94429      0             -613.98165      513497.94     -514993.99     -378.6478       27216.716      322.41717      1.2663587    
       700   8.884556       1123.8841      1689.628       226.8248      -565.7439       579.38014      817.30167      160.8844       0             -605.14743      513474.04     -514992.2       543.19717      27227.747      323.35632      1.2821542    
       720   9.1197511      1109.3752      1679.9758      225.52904     -570.60065      580.44682      815.18917      166.28162      0             -599.74806      513461.03     -514993.8       1379.4797      27239.708      321.49402      1.3100519    
       740   9.3446717      1103.9874      1664.1142      223.39969     -560.12679      598.28565      826.36874      162.46495      0             -577.71192      513419.6      -514989.13     -692.25258      27252.004      318.48174      1.2437072    
       760   9.5777555      1069.8231      1656.3714      222.36025     -586.54826      602.29673      832.95858      153.97157      0             -575.80258      513395.31     -514995.28      44.259882      27263.433      316.98575      1.270945     
       780   9.8137549      1035.2697      1655.6215      222.25959     -620.3518       585.96927      809.00117      152.09892      0             -574.03598      513399.45     -514992.83     -541.27013      27275.067      316.86079      1.2270996    
       800   10.037186      1040.851       1666.195       223.67903     -625.34403      604.96804      803.5946       148.6643       0             -581.67205      513396.22     -514997.12      535.29933      27284.702      318.86413      1.2822083    
       820   10.273028      1059.3616      1736.3027      233.09066     -676.94104      598.63747      785.01706      145.49327      0             -598.43163      513390.62     -514998.28      661.4793       27294.906      332.33047      1.2203283    
       840   10.511713      1045.876       1676.7317      225.09354     -630.85569      612.83791      813.75719      149.04924      0             -580.11421      513373.18     -514999.57     -706.191        27304.605      320.89207      1.2634996    
       860   10.735726      1021.2164      1673.4694      224.65558     -652.25298      601.87247      814.81093      150.84644      0             -580.77425      513365.58     -515004.59     -498.08679      27310.657      320.27687      1.2396953    
       880   10.960136      990.39977      1623.3396      217.92588     -632.93979      614.56866      850.61801      146.14222      0             -575.37331      513331.72     -515000.62      637.1653       27315.001      310.64249      1.2965608    
       900   11.198009      951.77524      1657.5109      222.51323     -705.73564      612.64634      803.52273      145.9528       0             -579.48133      513314.41     -515002.79     -25.993642      27322.882      317.20597      1.266815     
       920   11.419977      990.92493      1683.4257      225.99218     -692.50079      625.6373       805.33266      145.35822      0             -566.66257      513298.1      -515000.26     -196.15395      27330.765      322.19417      1.2195277    
       940   11.643963      976.39966      1655.252       222.20998     -678.85234      644.69872      830.61055      142.60996      0             -570.65298      513274.32     -515000.44     -49.916753      27335.633      316.77043      1.2726494    
       960   11.886208      971.75533      1646.911       221.09024     -675.15565      621.77076      861.10602      137.72981      0             -569.88331      513277.54     -515003.42      369.30872      27338.689      315.17502      1.2642821    
       980   12.108158      923.6991       1622.9411      217.87239     -699.24198      618.74186      851.50353      133.41688      0             -567.54256      513265        -515000.36      15.949514      27343.586      310.57982      1.2645563    
      1000   12.342922      904.51592      1693.5111      227.34609     -788.99515      615.64603      786.12553      136.36834      0             -548.84119      513225.87     -515004.16     -1221.0142      27348.344      324.10638      1.2689421    
      1020   12.574059      881.81036      1611.9444      216.39613     -730.134        641.75188      825.80843      138.82402      0             -548.33521      513213.69     -515001.88     -123.4947       27347.839      308.46834      1.2724387    
      1040   12.796468      860.0763       1637.773       219.8635      -777.69669      642.68934      782.13354      129.01385      0             -535.89984      513205.81     -515001.44     -125.6879       27348.678      313.41477      1.284068     
      1060   13.027636      845.70048      1590.6673      213.53978     -744.96678      645.46721      848.64158      128.72672      0             -531.28871      513167.67     -515004.18      80.277386      27351.556      304.37282      1.3112888    
      1080   13.243265      827.26733      1612.1751      216.42711     -784.90779      653.13237      798.95783      132.506        0             -519.37988      513151.71     -515001.84     -326.41748      27352.696      308.50282      1.2952002    
      1100   13.465731      809.86452      1587.3934      213.10027     -777.52887      653.89398      829.44067      142.21906      0             -515.35621      513116.12     -515003.85      1289.176       27353.547      303.76506      1.2649686    
      1120   13.691521      818.60239      1609.6844      216.09274     -791.08202      676.15944      813.17543      138.59781      0             -519.25851      513102.51     -515002.27      508.04523      27359.366      308.03195      1.2797937    
      1140   13.907998      831.34134      1614.1008      216.68562     -782.75942      669.27317      829.45927      137.74598      0             -524.05964      513110.93     -515006.11     -1900.727       27367.253      308.88429      1.2664574    
      1160   14.129735      809.02795      1638.8764      220.01163     -829.84841      662.92057      816.54699      134.35624      0             -549.83869      513112.84     -515006.68     -319.99805      27366.644      313.63927      1.2537761    
      1180   14.363295      821.63299      1648.1532      221.257       -826.52017      670.62075      817.26264      132.56887      0             -546.62133      513103.06     -515003.41     -1542.4576      27359.873      315.44734      1.1845187    
      1200   14.585868      813.20495      1615.6025      216.88722     -802.39755      664.50922      826.72881      138.04158      0             -532.92153      513108.06     -515006.82      729.22578      27350.803      309.2155       1.1653848    
      1220   14.817067      785.57687      1624.4414      218.0738      -838.86454      649.66899      811.21644      144.01828      0             -546.04789      513106.59     -515004.31     -827.50959      27343.909      310.87189      1.2541597    
      1240   15.0384        784.94005      1614.8242      216.78274     -829.88417      652.93422      818.77877      142.13719      0             -533.71983      513097.07     -515007.08     -1634.0301      27334.288      309.0553       1.1910377    
      1260   15.255218      790.51283      1608.7208      215.96339     -818.20799      662.13763      832.26957      135.17228      0             -529.19387      513086.29     -515004.88      411.15818      27319.629      307.85345      1.2652945    
      1280   15.486381      763.58576      1572.2653      211.0694      -808.67959      678.01595      833.59187      126.25514      0             -519.49215      513075.19     -515002.24      709.89859      27304          300.85667      1.2843534    
      1300   15.706077      796.73519      1628.8323      218.66326     -832.09715      654.26572      823.37149      123.90627      0             -523.60047      513096.24     -515006.28      64.300167      27292.344      311.6913       1.3063009    
      1320   15.923904      788.1266       1624.8651      218.13068     -836.7385       662.53523      847.26354      125.74526      0             -531.47192      513059.75     -515000.56     -418.80683      27282.848      310.94908      1.263569     
      1340   16.152169      760.2613       1622.645       217.83264     -862.38369      668.15224      796.70007      133.06697      0             -513.79105      513053.36     -514999.87      515.85913      27271.184      310.49737      1.3244901    
      1360   16.37548       742.93895      1566.8769      210.34603     -823.93793      664.9141       847.48525      145.56772      0             -517.22499      513035.85     -515000.53      79.80937       27256.883      299.80074      1.3379006    
      1380   16.601656      737.39371      1610.9438      216.26181     -873.55009      672.15498      817.83758      136.10647      0             -506.3997       513006.81     -515000.05      848.33209      27249.979      308.25366      1.3258167    
      1400   16.833578      736.60227      1606.996       215.73184     -870.39377      686.79779      814.29192      123.8954       0             -502.5976       513008.55     -515001.33     -1878.7005      27247.352      307.50566      1.3052762    
      1420   17.057985      712.10516      1604.387       215.38158     -892.2818       684.3268       846.52544      120.14475      0             -504.32534      512963.43     -515002.39      424.32972      27238.564      307.00944      1.2960704    
      1440   17.27504       701.28209      1632.73        219.1865      -931.44789      697.37151      769.76619      126.0735       0             -498.89234      512977.12     -515002.89      539.28602      27229.755      312.48058      1.2080889    
      1460   17.50742       711.74451      1634.7671      219.45997     -923.02254      691.64094      807.72303      128.66742      0             -503.71561      512954.61     -515001.95      874.55498      27226.322      312.8466       1.265213     
      1480   17.725689      701.25682      1596.6152      214.33826     -895.35841      689.39833      845.69616      126.52257      0             -505.18521      512950.25     -515002.04     -1608.9396      27225.912      305.5108       1.3165528    
      1500   17.958448      679.51319      1568.6573      210.58505     -889.14414      684.10639      833.94615      130.38409      0             -501.07942      512967.6      -515004.1      -1031.89        27219.193      300.18465      1.238532     
      1520   18.176454      691.88358      1639.8117      220.1372      -947.92815      675.35518      828.48733      139.47577      0             -523.90891      512937.98     -515005.32     -637.83283      27208.497      313.80926      1.2755315    
      1540   18.394744      670.25647      1635.4131      219.5467      -965.15664      687.1622       789.90328      140.70136      0             -511.51679      512933.08     -515004.48     -695.78087      27197.975      312.9856       1.2298754    
      1560   18.632079      650.88087      1598.1004      214.53764     -947.2195       694.1501       808.84248      133.34304      0             -515.72371      512940.5      -515008.33     -828.88216      27182.162      305.80765      1.2882117    
      1580   18.850804      659.2829       1627.0651      218.42602     -967.78217      689.92825      813.30207      132.02737      0             -517.93259      512923.52     -515008.62     -1184.456       27160.579      311.36898      1.2678759    
      1600   19.069455      666.71977      1616.7042      217.03511     -949.98439      701.60712      826.62703      131.97882      0             -522.70977      512918.14     -515005.63     -414.78491      27133.125      309.34836      1.348146     
      1620   19.302242      671.86067      1604.8498      215.44372     -932.98914      706.60036      835.84485      126.40238      0             -511.59209      512919.53     -515009.78     -2378.1174      27104.201      307.10985      1.2688275    
      1640   19.523269      649.94099      1589.2239      213.34602     -939.28295      696.83464      834.89002      127.74127      0             -487.91462      512895.7      -515006.53     -1233.8344      27074.599      304.11543      1.2662495    
      1660   19.741859      656.30249      1591.5325      213.65594     -935.23006      708.66466      811.69517      133.90158      0             -474.91155      512891.71     -515006.29      315.83468      27045.124      304.5212       1.3521086    
      1680   19.975237      631.47526      1629.9902      218.81869     -998.51489      714.91733      790.56517      131.07745      0             -460.18018      512831.6      -515006.49     -87.237824      27022.7        311.90785      1.3189108    
      1700   20.199804      631.67554      1626.7646      218.38568     -995.08911      705.46657      807.32145      131.93737      0             -456.93141      512823.44     -515006.32      628.79979      27004.201      311.32114      1.2451074    
      1720   20.420676      627.40669      1577.2495      211.7385      -949.84278      718.71097      835.09679      131.32546      0             -450.41951      512825.5      -515010.05     -982.88298      26989.051      301.80664      1.2971775    
      1740   20.658913      622.58872      1621.0899      217.62388     -998.50121      708.97262      810.87182      126.88598      0             -438.45568      512798.12     -515004.9       1032.9882      26975.289      310.22117      1.2733663    
      1760   20.885383      600.43489      1567.6074      210.44409     -967.17249      724.28056      819.19066      128.58012      0             -460.3998       512828.92     -515007.74      712.5067       26967.5        299.98742      1.2290799    
      1780   21.119545      610.84692      1628.9578      218.68011     -1018.1109      718.66979      798.70272      129.89689      0             -462.97962      512804.8      -515007.2      -1259.9457      26962.843      311.75764      1.2076302    
      1800   21.341099      596.21327      1589.672       213.40617     -993.45877      706.32342      831.03373      132.77241      0             -467.71136      512812.21     -515008.09     -800.60816      26954.748      304.19156      1.2890585    
      1820   21.58625       622.38293      1603.638       215.28104     -981.25508      706.72887      826.52132      133.31348      0             -469.70894      512832        -515010.11     -52.523364      26947.456      306.88102      1.2607027    
      1840   21.818179      605.02439      1610.5946      216.21493     -1005.5702      715.50682      808.14252      135.09641      0             -470.4898       512816.55     -515010.37      731.10477      26943.14       308.23004      1.2247383    
      1860   22.054403      615.32451      1582.7176      212.47257     -967.39309      717.71925      816.25075      138.51398      0             -464.27067      512833.63     -515009.24     -1754.8635      26941.273      302.8753       1.2495734    
      1880   22.27654       629.71166      1606.0716      215.60773     -976.35991      735.51288      797.39906      142.56825      0             -459.32286      512814.4      -515006.92     -257.65451      26933.727      307.36654      1.2163701    
      1900   22.501863      622.01545      1598.4166      214.58009     -976.40118      727.07756      806.85417      153.99474      0             -485.31527      512830.91     -515009.92      800.70999      26925.798      305.86511      1.2956112    
      1920   22.738802      623.60013      1620.764       217.58012     -997.16384      715.3464       815.55192      154.36177      0             -501.97041      512828.34     -515008.79     -2378.3539      26924.452      310.1373       1.3232647    
      1940   22.96177       606.21608      1601.2047      214.95438     -994.98863      705.08802      806.67413      153.45633      0             -493.65483      512841.52     -515008.07     -2153.8921      26919.171      306.41659      1.2559604    
      1960   23.18742       574.0072       1558.1513      209.17465     -984.14406      710.52075      837.52364      148.19486      0             -497.30999      512823.49     -515006.57     -964.43394      26904.466      298.1761       1.2257133    
      1980   23.422231      597.24872      1585.9604      212.9079      -988.71166      720.1721       812.08581      147.79714      0             -483.55083      512823.64     -515008.85      532.10947      26888.553      303.4948       1.2545841    
      2000   23.648035      596.17512      1572.8412      211.14671     -976.66606      715.67778      834.10704      151.12395      0             -467.63751      512800.22     -515010.15     -580.51544      26879.279      300.96549      1.2880255    
Loop time of 23.6481 on 1 procs for 2000 steps with 3000 atoms

Performance: 3.654 ns/day, 6.569 hours/ns, 84.574 timesteps/s, 253.721 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.204     | 15.204     | 15.204     |   0.0 | 64.29
Bond    | 0.93911    | 0.93911    | 0.93911    |   0.0 |  3.97
Kspace  | 3.2328     | 3.2328     | 3.2328     |   0.0 | 13.67
Neigh   | 0.6137     | 0.6137     | 0.6137     |   0.0 |  2.60
Comm    | 0.11632    | 0.11632    | 0.11632    |   0.0 |  0.49
Output  | 0.0045822  | 0.0045822  | 0.0045822  |   0.0 |  0.02
Modify  | 3.5192     | 3.5192     | 3.5192     |   0.0 | 14.88
Other   |            | 0.01852    |            |       |  0.08

Nlocal:           3000 ave        3000 max        3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9923 ave        9923 max        9923 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         718174 ave      718174 max      718174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 718174
Ave neighs/atom = 239.39133
Ave special neighs/atom = 10.5
Neighbor list builds = 49
Dangerous builds = 0
Total wall time: 0:00:23
